(E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid

C13H24N2O3 — CID 5368003

IUPAC(E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid
SMILESCCN(CC)CCCC(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-15(5-2)10-6-7-11(3)14-12(16)8-9-13(17)18/h8-9,11H,4-7,10H2,1-3H3,(H,14,16)(H,17,18)/b9-8+
InChIKeyOJBIHQXZVOZGKH-CMDGGOBGSA-N
MW256.35 g/mol
LogP1.25
Rot. Bonds9

About (E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid

(E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid (PubChem CID 5368003) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid
PubChem CID5368003
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid
SMILESCCN(CC)CCCC(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-15(5-2)10-6-7-11(3)14-12(16)8-9-13(17)18/h8-9,11H,4-7,10H2,1-3H3,(H,14,16)(H,17,18)/b9-8+
InChIKeyOJBIHQXZVOZGKH-CMDGGOBGSA-N
XLogP1.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid
CID 103233776
N-[5-(diethylamino)pentan-2-yl]prop-2-enamide
CID 43616329
(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid
CID 139663098
N-[5-(diethylamino)pentan-2-yl]propanamide
CID 60707685
3-[5-(diethylamino)pentan-2-yl]-1-ethyl-1-methylurea
CID 116653954
(E)-4-(4-hydroxybutan-2-ylamino)-4-oxobut-2-enoic acid
CID 83176411
4-[5-(diethylamino)pentan-2-ylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496126
4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 95049513
N-[5-(diethylamino)pentan-2-yl]butanamide
CID 60707663
N-[5-(diethylamino)pentan-2-yl]-2-sulfanylpropanamide
CID 107020634
(2S)-2-amino-N-[5-(diethylamino)pentan-2-yl]propanamide
CID 61147751
(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid (CID 5368003) is (E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid is CCN(CC)CCCC(C)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid?
The InChIKey is OJBIHQXZVOZGKH-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-15(5-2)10-6-7-11(3)14-12(16)8-9-13(17)18/h8-9,11H,4-7,10H2,1-3H3,(H,14,16)(H,17,18)/b9-8+.
What are the key properties of (E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid?
(E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 5368003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).